Projected CAP/SAC-CI method with smooth Voronoi potential for calculating resonance states

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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

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Masahiro Ehara1,2, Ryoichi Fukuda1,2, Thomas Sommerfeld3

  • 1Institute for Molecular Science and Research Center for Computational Science, 38 Nishigonaka, Myodaiji, Okazaki, 444-8585, Japan.

Journal of Computational Chemistry
|July 22, 2015
PubMed

Keywords:
complex absorbing potentialresonance statesymmetry-adapted cluster-configuration interaction

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